(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[4-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C66H95F5N10O12 — CID 176954301

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[4-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[4-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176954301) has the molecular formula C66H95F5N10O12 and a molecular weight of 1315.53 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[4-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[4-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 176954301
• Molecular Formula: C66H95F5N10O12
• Molecular Weight: 1315.53 g/mol
• Exact Mass: 1314.71
• IUPAC Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[4-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: Cc1nc2c(n1C1CC3CCC(C1)N3CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1)CCN(C(=O)CCCN1CCN(CCOCCOCCOCCOCc3cn(CCOCCOCCOCCOCCC(=O)Oc4c(F)cc(F)cc4F)nn3)CC1)C2
• InChI: InChI=1S/C66H95F5N10O12/c1-49-72-60-47-78(19-14-61(60)81(49)56-44-54-9-10-55(45-56)80(54)20-13-59(50-6-3-2-4-7-50)73-65(84)51-11-16-66(70,71)17-12-51)62(82)8-5-18-76-21-23-77(24-22-76)25-28-86-31-34-89-38-39-91-40-41-92-48-53-46-79(75-74-53)26-29-87-32-35-90-37-36-88-33-30-85-27-15-63(83)93-64-57(68)42-52(67)43-58(64)69/h2-4,6-7,42-43,46,51,54-56,59H,5,8-41,44-45,47-48H2,1H3,(H,73,84)/t54?,55?,56?,59-/m0/s1
• InChIKey: IZTFMOFKWVFPCI-BBLDJLQLSA-N
• XLogP: 7.05
• TPSA: 207.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 41
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.53
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[4-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[4-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176954301) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[4-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[4-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[4-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1nc2c(n1C1CC3CCC(C1)N3CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1)CCN(C(=O)CCCN1CCN(CCOCCOCCOCCOCc3cn(CCOCCOCCOCCOCCC(=O)Oc4c(F)cc(F)cc4F)nn3)CC1)C2.

What is the InChIKey of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[4-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is IZTFMOFKWVFPCI-BBLDJLQLSA-N. The full InChI is InChI=1S/C66H95F5N10O12/c1-49-72-60-47-78(19-14-61(60)81(49)56-44-54-9-10-55(45-56)80(54)20-13-59(50-6-3-2-4-7-50)73-65(84)51-11-16-66(70,71)17-12-51)62(82)8-5-18-76-21-23-77(24-22-76)25-28-86-31-34-89-38-39-91-40-41-92-48-53-46-79(75-74-53)26-29-87-32-35-90-37-36-88-33-30-85-27-15-63(83)93-64-57(68)42-52(67)43-58(64)69/h2-4,6-7,42-43,46,51,54-56,59H,5,8-41,44-45,47-48H2,1H3,(H,73,84)/t54?,55?,56?,59-/m0/s1.

What are the key properties of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[4-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[4-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1315.53 g/mol, XLogP of 7.05, 41 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[4-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176954301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).